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Simulation of the effects of chain architecture on the sorption of ethylene in polyethylene

J. Chem. Phys. 120, 11304 (2004); doi:10.1063/1.1751178

Issue Date: 15 June 2004

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Brian J. Banaszak, Roland Faller, and Juan J. de Pablo
Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
An osmotic ensemble hyperparallel tempering technique has been developed to study the solubility of ethylene in amorphous linear low-density polyethylene of different chain architectures. The NERD united-atom force field (Nath, Escobedo, and de Pablo revised united-atom force field) [Nath et al., J. Chem. Phys. 108, 9905 (1998); Mol. Phys. 98, 231 (2000); J. Chem. Phys. 114, 3612 (2001)] is used in all simulations. We have investigated the effect of polyethylene chain length and branching on ethylene solubility. In this study, we have considered short-chain branching of amorphous linear low-density ethylene-1-hexene copolymers under typical polymerization reactor conditions. It is observed that, in the polymer, ethylene prefers to reside in the vicinity of polymer chain ends. This clustering causes a decrease in ethylene solubility with polymer chain length. When short-chain branches are introduced to a linear polymer chain, however, the chain-end clustering effect is counteracted by a higher density, thereby leading to an ethylene solubility almost identical to that in the linear polymer. ©2004 American Institute of Physics.
History: Received 18 December 2003; accepted 25 March 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/11304/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.Fz
    Macromolecular constitution (chains and sequences)
  • 82.35.Jk
    Copolymers, phase transitions, structure (polymer chemistry)
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (34)
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